[DFTB-Plus-User] point charges

Bhatt, Mahesh M.D.Bhatt at warwick.ac.uk
Fri May 24 14:52:50 CEST 2013


Hi,
Could anyone tell me whether the set of point charge given in manual of DFTB+ (I put below) making an electric dipole, which imposes an external electric field is suitable for all systems ( I mean by different types of systems and their sizes)?
ElectricField = {
PointCharges = {
CoordsAndCharges = {
3.3   -1.2   0.9   9.2
1.2   -3.4   5.6   -3.3
}
}
}

When I impose this dipole in my system of 2 pentacene layers, I got the following message:

  98   -0.18594658E+04    0.31254659E-01    0.75076558E+00
   99   -0.17365307E+04    0.12293515E+03    0.83206828E+00
  100   -0.17364047E+04    0.12596620E+00    0.83222415E+00

 Total Energy:                   -1667.7683001007 H
 Total Mermin free energy:       -1667.7683001007 H
ERROR!
-> SCC is NOT converged, maximal SCC iterations exceeded


My input for such system is as follows:

Geometry = GenFormat {
  216 S
   C H
1    1    1.97E+00    3.439487634    -17.9310629
2    1    1.72E+00    2.822787521    -16.67654281
3    1    1.07E+00    1.568410645    -16.6406023
4    1    6.91E-01    0.947655473    -17.8606477
5    1    2.10E+00    3.444471155    -15.45528162
6    1    8.22E-01    0.951255764    -15.38513182
7    1    1.84E+00    2.83000703    -14.25967621
8    1    1.20E+00    1.570703411    -14.22378182
9    1    2.24E+00    3.439487634    -12.98830639
10    1    1.99E+00    2.822787521    -11.73378629
11    1    1.34E+00    1.568410646    -11.69784578
12    1    9.58E-01    0.947655473    -12.91789118
13    1    2.37E+00    3.444471155    -10.5125251
14    1    1.09E+00    0.951255765    -10.44237531
15    1    2.11E+00    2.83000703    -9.316919693
16    1    1.47E+00    1.570703411    -9.281025301
17    1    1.83E+00    3.437744265    -20.42711355
18    1    1.58E+00    2.819262932    -19.20250037
19    1    9.39E-01    1.575554451    -19.1669759
20    1    5.56E-01    0.953018058    -20.35801455
21    1    8.10E-01    1.572408927    -21.58253141
22    1    1.45E+00    2.815207872    -21.6181522
23    1    -3.07E+00    0.488154296    -17.86217475
24    1    -2.69E+00    -0.133093496    -16.64183935
25    1    -2.05E+00    -1.39201805    -16.67530115
26    1    -1.81E+00    -2.012773222    -17.92962962
27    1    -2.94E+00    0.484951995    -15.38634428
28    1    -1.68E+00    -2.012811074    -15.45401538
29    1    -2.57E+00    -0.134969345    -14.2248252
30    1    -1.93E+00    -1.396092035    -14.25852986
31    1    -2.80E+00    0.488154296    -12.91941823
32    1    -2.42E+00    -0.133093496    -11.69908283
33    1    -1.79E+00    -1.392018051    -11.73254463
34    1    -1.54E+00    -2.012773223    -12.9868731
35    1    -2.68E+00    0.484951995    -10.44358777
36    1    -1.41E+00    -2.012811075    -10.51125886
37    1    -2.30E+00    -0.134969345    -9.282068677
38    1    -1.66E+00    -1.396092036    -9.315773343
39    1    -3.21E+00    0.482772785    -20.35842215
40    1    -2.83E+00    -0.140256227    -19.16809203
41    1    -2.20E+00    -1.386693316    -19.20133045
42    1    -1.94E+00    -2.009229708    -20.42675054
43    1    -2.32E+00    -1.387110232    -21.61698433
44    1    -2.95E+00    -0.139763608    -21.58384224
45    1    4.28E+00    4.203007634    -2.491412904
46    1    4.03E+00    3.586307521    -1.236892805
47    1    3.38E+00    2.331930645    -1.200952297
48    1    3.00E+00    1.711175473    -2.420997696
49    1    4.41E+00    4.207991155    -0.015631623
50    1    3.13E+00    1.714775764    0.054518175
51    1    4.15E+00    3.59352703    1.179973788
52    1    3.51E+00    2.334223411    1.215868181
53    1    4.55E+00    4.203007634    2.451343615
54    1    4.30E+00    3.586307521    3.705863713
55    1    3.65E+00    2.331930646    3.741804221
56    1    3.27E+00    1.711175473    2.521758822
57    1    4.68E+00    4.207991155    4.927124895
58    1    3.40E+00    1.714775765    4.997274694
59    1    4.42E+00    3.59352703    6.122730307
60    1    3.78E+00    2.334223411    6.158624699
61    1    4.14E+00    4.201264265    -4.987463554
62    1    3.89E+00    3.582782932    -3.762850369
63    1    3.25E+00    2.339074451    -3.7273259
64    1    2.86E+00    1.716538058    -4.918364549
65    1    3.12E+00    2.335928927    -6.142881408
66    1    3.76E+00    3.578727872    -6.178502203
67    1    -7.61E-01    1.251674296    -2.42252475
68    1    -3.82E-01    0.630426504    -1.202189349
69    1    2.54E-01    -0.62849805    -1.235651152
70    1    5.03E-01    -1.249253222    -2.489979622
71    1    -6.35E-01    1.248471995    0.053305717
72    1    6.33E-01    -1.249291074    -0.014365377
73    1    -2.62E-01    0.628550655    1.214824805
74    1    3.79E-01    -0.632572035    1.181120139
75    1    -4.93E-01    1.251674296    2.520231768
76    1    -1.15E-01    0.630426504    3.74056717
77    1    5.22E-01    -0.628498051    3.707105366
78    1    7.71E-01    -1.249253223    2.452776896
79    1    -3.67E-01    1.248471995    4.996062235
80    1    9.01E-01    -1.249291075    4.928391141
81    1    5.91E-03    0.628550655    6.157581323
82    1    6.47E-01    -0.632572036    6.123876657
83    1    -8.97E-01    1.246292785    -4.918772147
84    1    -5.20E-01    0.623263773    -3.728442032
85    1    1.12E-01    -0.623173316    -3.761680449
86    1    3.64E-01    -1.245709708    -4.987100542
87    1    -1.51E-02    -0.623590232    -6.17733433
88    1    -6.46E-01    0.623756393    -6.14419224
89    1    6.59E+00    4.966527634    12.9482371
90    1    6.34E+00    4.349827521    14.20275719
91    1    5.69E+00    3.095450645    14.2386977
92    1    5.31E+00    2.474695473    13.0186523
93    1    6.72E+00    4.971511155    15.42401838
94    1    5.44E+00    2.478295764    15.49416818
95    1    6.46E+00    4.35704703    16.61962379
96    1    5.82E+00    3.097743411    16.65551818
97    1    6.86E+00    4.966527634    17.89099361
98    1    6.61E+00    4.349827521    19.14551371
99    1    5.96E+00    3.095450646    19.18145422
100    1    5.58E+00    2.474695473    17.96140882
101    1    6.98E+00    4.971511155    20.3667749
102    1    5.71E+00    2.478295765    20.43692469
103    1    6.73E+00    4.35704703    21.56238031
104    1    6.08E+00    3.097743411    21.5982747
105    1    6.45E+00    4.964784265    10.45218645
106    1    6.19E+00    4.346302932    11.67679963
107    1    5.56E+00    3.102594451    11.7123241
108    1    5.17E+00    2.480058058    10.52128545
109    1    5.43E+00    3.099448927    9.296768592
110    1    6.07E+00    4.342247872    9.261147797
111    1    1.55E+00    2.015194296    13.01712525
112    1    1.93E+00    1.393946504    14.23746065
113    1    2.56E+00    0.13502195    14.20399885
114    1    2.81E+00    -0.485733222    12.94967038
115    1    1.67E+00    2.011991995    15.49295572
116    1    2.94E+00    -0.485771074    15.42528462
117    1    2.05E+00    1.392070655    16.6544748
118    1    2.69E+00    0.130947965    16.62077014
119    1    1.82E+00    2.015194296    17.95988177
120    1    2.19E+00    1.393946504    19.18021717
121    1    2.83E+00    0.13502195    19.14675537
122    1    3.08E+00    -0.485733223    17.8924269
123    1    1.94E+00    2.011991995    20.43571224
124    1    3.21E+00    -0.485771075    20.36804114
125    1    2.31E+00    1.392070655    21.59723132
126    1    2.96E+00    0.130947964    21.56352666
127    1    1.41E+00    2.009812785    10.52087785
128    1    1.79E+00    1.386783773    11.71120797
129    1    2.42E+00    0.140346684    11.67796955
130    1    2.67E+00    -0.482189708    10.45254946
131    1    2.29E+00    0.139929768    9.26231567
132    1    1.66E+00    1.387276393    9.29545776
133    2    2.48E+00    4.413322358    -17.95026969
134    2    1.92E-01    -0.026652945    -17.82463487
135    2    2.60E+00    4.418779573    -15.49329152
136    2    3.23E-01    -0.023052654    -15.36709266
137    2    2.74E+00    4.413322359    -13.00751317
138    2    4.60E-01    -0.026652945    -12.88187835
139    2    2.87E+00    4.418779573    -10.55053501
140    2    5.90E-01    -0.023052653    -10.42433614
141    2    1.27E+00    1.099608571    -8.312174009
142    2    2.40E+00    3.305630624    -8.374211087
143    2    2.34E+00    4.418268027    -20.45443262
144    2    5.16E-02    -0.027505704    -20.33069548
145    2    5.06E-01    1.083937729    -22.52246312
146    2    1.65E+00    3.303679071    -22.58542553
147    2    -3.56E+00    1.466536699    -17.82747301
148    2    -1.31E+00    -2.988900712    -17.94747614
149    2    -3.44E+00    1.461079485    -15.37049484
150    2    -1.18E+00    -2.988938564    -15.48983555
151    2    -3.29E+00    1.466536699    -12.88471649
152    2    -1.04E+00    -2.988900712    -13.00471962
153    2    -3.17E+00    1.461079484    -10.42773832
154    2    -9.13E-01    -2.988938564    -10.54707903
155    2    -1.37E+00    -1.870825019    -8.373040143
156    2    -2.50E+00    0.337016105    -8.313192792
157    2    -3.70E+00    1.46693469    -20.33148838
158    2    -1.45E+00    -2.993391613    -20.45368431
159    2    -2.13E+00    -1.878310037    -22.58396868
160    2    -3.25E+00    0.351436198    -22.52406293
161    2    4.78E+00    5.176842358    -2.51061969
162    2    2.50E+00    0.736867055    -2.384984869
163    2    4.91E+00    5.182299573    -0.053641524
164    2    2.63E+00    0.740467346    0.072557343
165    2    5.05E+00    5.176842359    2.432136828
166    2    2.77E+00    0.736867055    2.557771649
167    2    5.17E+00    5.182299573    4.889114994
168    2    2.90E+00    0.740467347    5.015313861
169    2    3.58E+00    1.863128571    7.127475991
170    2    4.71E+00    4.069150624    7.065438913
171    2    4.65E+00    5.181788027    -5.014782624
172    2    2.36E+00    0.736014296    -4.891045479
173    2    2.81E+00    1.847457729    -7.08281312
174    2    3.96E+00    4.067199071    -7.145775532
175    2    -1.25E+00    2.230056699    -2.387823008
176    2    9.99E-01    -2.225380712    -2.507826137
177    2    -1.13E+00    2.224599485    0.069155158
178    2    1.13E+00    -2.225418564    -0.050185552
179    2    -9.86E-01    2.230056699    2.55493351
180    2    1.27E+00    -2.225380712    2.434930382
181    2    -8.63E-01    2.224599484    5.011911677
182    2    1.40E+00    -2.225418564    4.892570966
183    2    9.36E-01    -1.107305019    7.066609857
184    2    -1.87E-01    1.100536105    7.126457208
185    2    -1.39E+00    2.23045469    -4.891838382
186    2    8.61E-01    -2.229871613    -5.014034307
187    2    1.80E-01    -1.114790037    -7.14431868
188    2    -9.44E-01    1.114956198    -7.08441293
189    2    7.09E+00    5.940362358    12.92903031
190    2    4.81E+00    1.500387055    13.05466513
191    2    7.22E+00    5.945819573    15.38600848
192    2    4.94E+00    1.503987346    15.51220734
193    2    7.36E+00    5.940362359    17.87178683
194    2    5.08E+00    1.500387055    17.99742165
195    2    7.48E+00    5.945819573    20.32876499
196    2    5.21E+00    1.503987347    20.45496386
197    2    5.89E+00    2.626648571    22.56712599
198    2    7.02E+00    4.832670624    22.50508891
199    2    6.95E+00    5.945308027    10.42486738
200    2    4.67E+00    1.499534296    10.54860452
201    2    5.12E+00    2.610977729    8.35683688
202    2    6.27E+00    4.830719071    8.293874468
203    2    1.06E+00    2.993576699    13.05182699
204    2    3.31E+00    -1.461860712    12.93182386
205    2    1.18E+00    2.988119485    15.50880516
206    2    3.44E+00    -1.461898564    15.38946445
207    2    1.32E+00    2.993576699    17.99458351
208    2    3.58E+00    -1.461860712    17.87458038
209    2    1.45E+00    2.988119484    20.45156168
210    2    3.70E+00    -1.461898564    20.33222097
211    2    3.24E+00    -0.343785019    22.50625986
212    2    2.12E+00    1.864056105    22.56610721
213    2    9.14E-01    2.99397469    10.54781162
214    2    3.17E+00    -1.466351613    10.42561569
215    2    2.49E+00    -0.351270037    8.29533132
216    2    1.36E+00    1.878476198    8.35523707
0.000000000    0.0000000000000   0.00000000000000
 7.54000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   5.92000000000000       0.000000000000000E+000
   6.92679000000000        2.29056000000000        66.3189500000000
}

Driver = ConjugateGradient {
  MovedAtoms = 1:-1
  MaxForceComponent = 1E-3
  MaxSteps = 1000
  OutputPrefix = "geom.out"
}

Hamiltonian = DFTB {
  SCC = Yes
  SlaterKosterFiles {
    C-C = "C-C.skf"
    H-H = "H-H.skf"
    C-H = "C-H.skf"
    H-C = "H-C.skf"
  }
  MaxAngularMomentum {
    C = "p
    H = "s"
  }

  Filling = Fermi {
    Temperature [Kelvin] = 0.0
  }

KPointsAndWeights = supercellfolding {
1   0   0
0   1   0
0   0   1
0.1 0.1 0.1
}
}

Options {
MinimiseMemoryUsage = Yes
WriteDetailedXML = Yes
WriteEigenvectors = Yes
}

ParserOptions {
  ParserVersion = 4
}


Please let me know if there is any solution for such SCF unconvergence. I guess the imposed dipole is large w.r. to my system. Is it true?

Regards
Mahesh Bhatt
University of Warwick
UK




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